(2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid

C37H63N5O10 — CID 136933556

IUPAC(2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid
SMILESC/C(=N\CCCC[C@H](NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C37H63N5O10/c1-22(2)19-26(42-34(50)52-36(7,8)9)31(46)40-24(16-14-18-39-33(49)51-35(4,5)6)30(45)41-25(32(47)48)15-12-13-17-38-23(3)29-27(43)20-37(10,11)21-28(29)44/h22,24-26,43H,12-21H2,1-11H3,(H,39,49)(H,40,46)(H,41,45)(H,42,50)(H,47,48)/b38-23+/t24-,25+,26-/m1/s1
InChIKeyXRKPOMZNVDTABK-CNHCVEHFSA-N
MW737.94 g/mol
LogP5.12
Rot. Bonds18

About (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid

(2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid (PubChem CID 136933556) has the molecular formula C37H63N5O10 and a molecular weight of 737.94 g/mol. Its IUPAC name is (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid
PubChem CID136933556
Molecular FormulaC37H63N5O10
Molecular Weight737.94 g/mol
Exact Mass737.46
IUPAC Name(2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid
SMILESC/C(=N\CCCC[C@H](NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C37H63N5O10/c1-22(2)19-26(42-34(50)52-36(7,8)9)31(46)40-24(16-14-18-39-33(49)51-35(4,5)6)30(45)41-25(32(47)48)15-12-13-17-38-23(3)29-27(43)20-37(10,11)21-28(29)44/h22,24-26,43H,12-21H2,1-11H3,(H,39,49)(H,40,46)(H,41,45)(H,42,50)(H,47,48)/b38-23+/t24-,25+,26-/m1/s1
InChIKeyXRKPOMZNVDTABK-CNHCVEHFSA-N
XLogP5.12
TPSA221.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.94
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 135742639
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoic acid
CID 135443653
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 11343618
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate
CID 135421362
2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175503031

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid (CID 136933556) is (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid is C/C(=N\CCCC[C@H](NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid?
The InChIKey is XRKPOMZNVDTABK-CNHCVEHFSA-N. The full InChI is InChI=1S/C37H63N5O10/c1-22(2)19-26(42-34(50)52-36(7,8)9)31(46)40-24(16-14-18-39-33(49)51-35(4,5)6)30(45)41-25(32(47)48)15-12-13-17-38-23(3)29-27(43)20-37(10,11)21-28(29)44/h22,24-26,43H,12-21H2,1-11H3,(H,39,49)(H,40,46)(H,41,45)(H,42,50)(H,47,48)/b38-23+/t24-,25+,26-/m1/s1.
What are the key properties of (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid?
(2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid has a molecular weight of 737.94 g/mol, XLogP of 5.12, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 136933556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).